5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl chloride;5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methyl-N-(pyridin-3-ylmethyl)pyrazole-3-carboxamide;pyridin-3-ylmethanamine

C46H35Cl7N8O2 — CID 158083686

IUPAC5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl chloride;5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methyl-N-(pyridin-3-ylmethyl)pyrazole-3-carboxamide;pyridin-3-ylmethanamine
SMILESCc1c(C(=O)Cl)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1.Cc1c(C(=O)NCc2cccnc2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1.NCc1cccnc1
InChIInChI=1S/C23H17Cl3N4O.C17H10Cl4N2O.C6H8N2/c1-14-21(23(31)28-13-15-3-2-10-27-12-15)29-30(20-9-8-18(25)11-19(20)26)22(14)16-4-6-17(24)7-5-16;1-9-15(17(21)24)22-23(14-7-6-12(19)8-13(14)20)16(9)10-2-4-11(18)5-3-10;7-4-6-2-1-3-8-5-6/h2-12H,13H2,1H3,(H,28,31);2-8H,1H3;1-3,5H,4,7H2
InChIKeyFNGJCROLODNSNB-UHFFFAOYSA-N
MW980.01 g/mol
LogP12.86
Rot. Bonds9

About 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl chloride;5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methyl-N-(pyridin-3-ylmethyl)pyrazole-3-carboxamide;pyridin-3-ylmethanamine

5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl chloride;5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methyl-N-(pyridin-3-ylmethyl)pyrazole-3-carboxamide;pyridin-3-ylmethanamine (PubChem CID 158083686) has the molecular formula C46H35Cl7N8O2 and a molecular weight of 980.01 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl chloride;5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methyl-N-(pyridin-3-ylmethyl)pyrazole-3-carboxamide;pyridin-3-ylmethanamine.

Molecular Properties

Compound Name5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl chloride;5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methyl-N-(pyridin-3-ylmethyl)pyrazole-3-carboxamide;pyridin-3-ylmethanamine
PubChem CID158083686
Molecular FormulaC46H35Cl7N8O2
Molecular Weight980.01 g/mol
Exact Mass976.07
IUPAC Name5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl chloride;5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methyl-N-(pyridin-3-ylmethyl)pyrazole-3-carboxamide;pyridin-3-ylmethanamine
SMILESCc1c(C(=O)Cl)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1.Cc1c(C(=O)NCc2cccnc2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1.NCc1cccnc1
InChIInChI=1S/C23H17Cl3N4O.C17H10Cl4N2O.C6H8N2/c1-14-21(23(31)28-13-15-3-2-10-27-12-15)29-30(20-9-8-18(25)11-19(20)26)22(14)16-4-6-17(24)7-5-16;1-9-15(17(21)24)22-23(14-7-6-12(19)8-13(14)20)16(9)10-2-4-11(18)5-3-10;7-4-6-2-1-3-8-5-6/h2-12H,13H2,1H3,(H,28,31);2-8H,1H3;1-3,5H,4,7H2
InChIKeyFNGJCROLODNSNB-UHFFFAOYSA-N
XLogP12.86
TPSA133.61 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500980.01
LogP ≤ 512.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}

Analyze 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl chloride;5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methyl-N-(pyridin-3-ylmethyl)pyrazole-3-carboxamide;pyridin-3-ylmethanamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl chloride;5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methyl-N-(pyridin-3-ylmethyl)pyrazole-3-carboxamide;pyridin-3-ylmethanamine?
The IUPAC name of 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl chloride;5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methyl-N-(pyridin-3-ylmethyl)pyrazole-3-carboxamide;pyridin-3-ylmethanamine (CID 158083686) is 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl chloride;5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methyl-N-(pyridin-3-ylmethyl)pyrazole-3-carboxamide;pyridin-3-ylmethanamine.
What is the SMILES notation for 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl chloride;5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methyl-N-(pyridin-3-ylmethyl)pyrazole-3-carboxamide;pyridin-3-ylmethanamine?
The canonical SMILES for 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl chloride;5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methyl-N-(pyridin-3-ylmethyl)pyrazole-3-carboxamide;pyridin-3-ylmethanamine is Cc1c(C(=O)Cl)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1.Cc1c(C(=O)NCc2cccnc2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1.NCc1cccnc1.
What is the InChIKey of 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl chloride;5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methyl-N-(pyridin-3-ylmethyl)pyrazole-3-carboxamide;pyridin-3-ylmethanamine?
The InChIKey is FNGJCROLODNSNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17Cl3N4O.C17H10Cl4N2O.C6H8N2/c1-14-21(23(31)28-13-15-3-2-10-27-12-15)29-30(20-9-8-18(25)11-19(20)26)22(14)16-4-6-17(24)7-5-16;1-9-15(17(21)24)22-23(14-7-6-12(19)8-13(14)20)16(9)10-2-4-11(18)5-3-10;7-4-6-2-1-3-8-5-6/h2-12H,13H2,1H3,(H,28,31);2-8H,1H3;1-3,5H,4,7H2.
What are the key properties of 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl chloride;5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methyl-N-(pyridin-3-ylmethyl)pyrazole-3-carboxamide;pyridin-3-ylmethanamine?
5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl chloride;5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methyl-N-(pyridin-3-ylmethyl)pyrazole-3-carboxamide;pyridin-3-ylmethanamine has a molecular weight of 980.01 g/mol, XLogP of 12.86, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl chloride;5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methyl-N-(pyridin-3-ylmethyl)pyrazole-3-carboxamide;pyridin-3-ylmethanamine is sourced from PubChem (CID 158083686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).